(1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one

C20H32O3 — CID 46178053

IUPAC(1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one
SMILESC=CC[C@]1(C)CC[C@]2(C)[C@@H](C(C)C)CC3(OCCO3)[C@H]2CC1=O
InChIInChI=1S/C20H32O3/c1-6-7-18(4)8-9-19(5)15(14(2)3)13-20(22-10-11-23-20)16(19)12-17(18)21/h6,14-16H,1,7-13H2,2-5H3/t15-,16+,18-,19-/m1/s1
InChIKeyDTESPPXFYJLDTM-UKBAYJJMSA-N
MW320.47 g/mol
LogP4.36
Rot. Bonds3

About (1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one

(1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one (PubChem CID 46178053) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one.

Molecular Properties

Compound Name(1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one
PubChem CID46178053
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one
SMILESC=CC[C@]1(C)CC[C@]2(C)[C@@H](C(C)C)CC3(OCCO3)[C@H]2CC1=O
InChIInChI=1S/C20H32O3/c1-6-7-18(4)8-9-19(5)15(14(2)3)13-20(22-10-11-23-20)16(19)12-17(18)21/h6,14-16H,1,7-13H2,2-5H3/t15-,16+,18-,19-/m1/s1
InChIKeyDTESPPXFYJLDTM-UKBAYJJMSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
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 (1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one?
The IUPAC name of (1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one (CID 46178053) is (1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one.
What is the SMILES notation for (1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one?
The canonical SMILES for (1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one is C=CC[C@]1(C)CC[C@]2(C)[C@@H](C(C)C)CC3(OCCO3)[C@H]2CC1=O.
What is the InChIKey of (1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one?
The InChIKey is DTESPPXFYJLDTM-UKBAYJJMSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-7-18(4)8-9-19(5)15(14(2)3)13-20(22-10-11-23-20)16(19)12-17(18)21/h6,14-16H,1,7-13H2,2-5H3/t15-,16+,18-,19-/m1/s1.
What are the key properties of (1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one?
(1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one has a molecular weight of 320.47 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one is sourced from PubChem (CID 46178053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).