(9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol

C18H29NO4 — CID 163531887

IUPAC(9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol
SMILESC=CC1OC2(O)C(COC(C)(C)C)[C@@H]3[C@@H](N=O)C32CCC1(C)C
InChIInChI=1S/C18H29NO4/c1-7-12-16(5,6)8-9-17-13(14(17)19-21)11(18(17,20)23-12)10-22-15(2,3)4/h7,11-14,20H,1,8-10H2,2-6H3/t11?,12?,13-,14-,17?,18?/m1/s1
InChIKeyDTRLQFTXMTYTJA-CAJQSJKWSA-N
MW323.43 g/mol
LogP3.26
Rot. Bonds4

About (9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol

(9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol (PubChem CID 163531887) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol.

Molecular Properties

Compound Name(9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol
PubChem CID163531887
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol
SMILESC=CC1OC2(O)C(COC(C)(C)C)[C@@H]3[C@@H](N=O)C32CCC1(C)C
InChIInChI=1S/C18H29NO4/c1-7-12-16(5,6)8-9-17-13(14(17)19-21)11(18(17,20)23-12)10-22-15(2,3)4/h7,11-14,20H,1,8-10H2,2-6H3/t11?,12?,13-,14-,17?,18?/m1/s1
InChIKeyDTRLQFTXMTYTJA-CAJQSJKWSA-N
XLogP3.26
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1,1-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-prop-1-enylidenecyclobutane
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2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
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CID 101354200
1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
CID 10821734
3-ethenyloxirane-2,2-diol
CID 54240992
tert-butyl (3S)-2-hydroxy-3-methyl-3-prop-2-enylpiperidine-1-carboxylate
CID 155131478
(3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 164730640
[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate
CID 15197336
[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate
CID 87409490
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Frequently Asked Questions

What is the IUPAC name of (9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol?
The IUPAC name of (9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol (CID 163531887) is (9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol.
What is the SMILES notation for (9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol?
The canonical SMILES for (9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol is C=CC1OC2(O)C(COC(C)(C)C)[C@@H]3[C@@H](N=O)C32CCC1(C)C.
What is the InChIKey of (9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol?
The InChIKey is DTRLQFTXMTYTJA-CAJQSJKWSA-N. The full InChI is InChI=1S/C18H29NO4/c1-7-12-16(5,6)8-9-17-13(14(17)19-21)11(18(17,20)23-12)10-22-15(2,3)4/h7,11-14,20H,1,8-10H2,2-6H3/t11?,12?,13-,14-,17?,18?/m1/s1.
What are the key properties of (9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol?
(9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol has a molecular weight of 323.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R)-5-ethenyl-4,4-dimethyl-8-[(2-methylpropan-2-yl)oxymethyl]-10-nitroso-6-oxatricyclo[5.3.0.01,9]decan-7-ol is sourced from PubChem (CID 163531887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).