(3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]

C16H26O2 — CID 10705842

IUPAC(3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]
SMILESCOC1OCCC12C[C@H]1C=C(C)CC[C@H]1C2(C)C
InChIInChI=1S/C16H26O2/c1-11-5-6-13-12(9-11)10-16(15(13,2)3)7-8-18-14(16)17-4/h9,12-14H,5-8,10H2,1-4H3/t12-,13-,14?,16?/m1/s1
InChIKeyHFFKWZFCUVOVOT-NOZYUVCASA-N
MW250.38 g/mol
LogP3.77
Rot. Bonds1

About (3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]

(3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane] (PubChem CID 10705842) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane].

Molecular Properties

Compound Name(3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]
PubChem CID10705842
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]
SMILESCOC1OCCC12C[C@H]1C=C(C)CC[C@H]1C2(C)C
InChIInChI=1S/C16H26O2/c1-11-5-6-13-12(9-11)10-16(15(13,2)3)7-8-18-14(16)17-4/h9,12-14H,5-8,10H2,1-4H3/t12-,13-,14?,16?/m1/s1
InChIKeyHFFKWZFCUVOVOT-NOZYUVCASA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,2'R,3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]
CID 162934948
(2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]
CID 162994506
(1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one
CID 44584709
(4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 163050743
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane
CID 173389079
(1R,3S,6Z,8S,9R)-6-methyl-9-propan-2-yl-2-oxatricyclo[6.3.1.01,3]dodec-6-ene
CID 102256738
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
(1R,2Z,6E,10R)-3,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
CID 162901796
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
CID 71561554

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]?
The IUPAC name of (3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane] (CID 10705842) is (3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane].
What is the SMILES notation for (3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]?
The canonical SMILES for (3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane] is COC1OCCC12C[C@H]1C=C(C)CC[C@H]1C2(C)C.
What is the InChIKey of (3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]?
The InChIKey is HFFKWZFCUVOVOT-NOZYUVCASA-N. The full InChI is InChI=1S/C16H26O2/c1-11-5-6-13-12(9-11)10-16(15(13,2)3)7-8-18-14(16)17-4/h9,12-14H,5-8,10H2,1-4H3/t12-,13-,14?,16?/m1/s1.
What are the key properties of (3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]?
(3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane] has a molecular weight of 250.38 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane] is sourced from PubChem (CID 10705842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).