(1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol

C21H32O3 — CID 10854052

IUPAC(1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol
SMILESCC1(C)COC2(CCC(=C3C[C@H]4[C@@H](C3)[C@H]3C[C@@H]4[C@H](O)C3)CC2)OC1
InChIInChI=1S/C21H32O3/c1-20(2)11-23-21(24-12-20)5-3-13(4-6-21)14-7-16-15-9-18(17(16)8-14)19(22)10-15/h15-19,22H,3-12H2,1-2H3/t15-,16-,17-,18-,19+/m0/s1
InChIKeyXLNUVMHAMUBSDU-VPAKFMSCSA-N
MW332.48 g/mol
LogP4.05
Rot. Bonds

About (1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol

(1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol (PubChem CID 10854052) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol.

Molecular Properties

Compound Name(1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol
PubChem CID10854052
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol
SMILESCC1(C)COC2(CCC(=C3C[C@H]4[C@@H](C3)[C@H]3C[C@@H]4[C@H](O)C3)CC2)OC1
InChIInChI=1S/C21H32O3/c1-20(2)11-23-21(24-12-20)5-3-13(4-6-21)14-7-16-15-9-18(17(16)8-14)19(22)10-15/h15-19,22H,3-12H2,1-2H3/t15-,16-,17-,18-,19+/m0/s1
InChIKeyXLNUVMHAMUBSDU-VPAKFMSCSA-N
XLogP4.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol?
The IUPAC name of (1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol (CID 10854052) is (1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol.
What is the SMILES notation for (1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol?
The canonical SMILES for (1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol is CC1(C)COC2(CCC(=C3C[C@H]4[C@@H](C3)[C@H]3C[C@@H]4[C@H](O)C3)CC2)OC1.
What is the InChIKey of (1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol?
The InChIKey is XLNUVMHAMUBSDU-VPAKFMSCSA-N. The full InChI is InChI=1S/C21H32O3/c1-20(2)11-23-21(24-12-20)5-3-13(4-6-21)14-7-16-15-9-18(17(16)8-14)19(22)10-15/h15-19,22H,3-12H2,1-2H3/t15-,16-,17-,18-,19+/m0/s1.
What are the key properties of (1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol?
(1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol has a molecular weight of 332.48 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,8R)-4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)tricyclo[5.2.1.02,6]decan-8-ol is sourced from PubChem (CID 10854052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).