1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane

C66H112N2O24S2 — CID 160846379

IUPAC1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane
SMILESC.C.COC1CCC(=O)CC1.COC1CCC(O)CC1.COC1CCC(O)CC1.COC1CCC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.COC1CCC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.COC1CCC2(CC1)OCCO2.OC1CCC2(CC1)OCCO2
InChIInChI=1S/2C13H17NO6S.C9H16O3.C8H14O3.2C7H14O2.C7H12O2.2CH4/c2*1-19-11-4-6-12(7-5-11)20-21(17,18)13-8-2-10(3-9-13)14(15)16;1-10-8-2-4-9(5-3-8)11-6-7-12-9;9-7-1-3-8(4-2-7)10-5-6-11-8;3*1-9-7-4-2-6(8)3-5-7;;/h2*2-3,8-9,11-12H,4-7H2,1H3;8H,2-7H2,1H3;7,9H,1-6H2;2*6-8H,2-5H2,1H3;7H,2-5H2,1H3;2*1H4
InChIKeySIRSGLSHZPHVBZ-UHFFFAOYSA-N
MW1381.75 g/mol
LogP10.79
Rot. Bonds14

About 1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane

1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane (PubChem CID 160846379) has the molecular formula C66H112N2O24S2 and a molecular weight of 1381.75 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane
PubChem CID160846379
Molecular FormulaC66H112N2O24S2
Molecular Weight1381.75 g/mol
Exact Mass1380.70
IUPAC Name1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane
SMILESC.C.COC1CCC(=O)CC1.COC1CCC(O)CC1.COC1CCC(O)CC1.COC1CCC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.COC1CCC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.COC1CCC2(CC1)OCCO2.OC1CCC2(CC1)OCCO2
InChIInChI=1S/2C13H17NO6S.C9H16O3.C8H14O3.2C7H14O2.C7H12O2.2CH4/c2*1-19-11-4-6-12(7-5-11)20-21(17,18)13-8-2-10(3-9-13)14(15)16;1-10-8-2-4-9(5-3-8)11-6-7-12-9;9-7-1-3-8(4-2-7)10-5-6-11-8;3*1-9-7-4-2-6(8)3-5-7;;/h2*2-3,8-9,11-12H,4-7H2,1H3;8H,2-7H2,1H3;7,9H,1-6H2;2*6-8H,2-5H2,1H3;7H,2-5H2,1H3;2*1H4
InChIKeySIRSGLSHZPHVBZ-UHFFFAOYSA-N
XLogP10.79
TPSA343.08 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.75
LogP ≤ 510.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane with MolForge

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Related Compounds

1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride
CID 167612683
thian-4-yl 4-nitrobenzenesulfonate
CID 86076436
N-methyl-N-(4-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 79119011
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740
CID 158702371
CID 158702371
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
4-(cyclopropylmethoxy)cyclohexan-1-one;8-(cyclopropylmethoxy)-1,4-dioxaspiro[4.5]decane
CID 158473568
[(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
CID 131884478
[(4aS,7R,7aR)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
CID 132574848

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane (CID 160846379) is 1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane is C.C.COC1CCC(=O)CC1.COC1CCC(O)CC1.COC1CCC(O)CC1.COC1CCC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.COC1CCC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.COC1CCC2(CC1)OCCO2.OC1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane?
The InChIKey is SIRSGLSHZPHVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17NO6S.C9H16O3.C8H14O3.2C7H14O2.C7H12O2.2CH4/c2*1-19-11-4-6-12(7-5-11)20-21(17,18)13-8-2-10(3-9-13)14(15)16;1-10-8-2-4-9(5-3-8)11-6-7-12-9;9-7-1-3-8(4-2-7)10-5-6-11-8;3*1-9-7-4-2-6(8)3-5-7;;/h2*2-3,8-9,11-12H,4-7H2,1H3;8H,2-7H2,1H3;7,9H,1-6H2;2*6-8H,2-5H2,1H3;7H,2-5H2,1H3;2*1H4.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane?
1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane has a molecular weight of 1381.75 g/mol, XLogP of 10.79, 14 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 160846379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).