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

C21H34O3 — CID 50916228

IUPAC(1R,3aS,8aR)-4,6,8a-trimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one
SMILESC=CCC1(C)CC[C@]2(C)[C@@H](C(C)C)CC3(OCCO3)[C@H]2C(C)C1=O
InChIInChI=1S/C21H34O3/c1-7-8-19(5)9-10-20(6)16(14(2)3)13-21(23-11-12-24-21)17(20)15(4)18(19)22/h7,14-17H,1,8-13H2,2-6H3/t15?,16-,17+,19?,20-/m1/s1
InChIKeyRKCTYGYBWBBAOS-XGVWBKLPSA-N
MW334.50 g/mol
LogP4.61
Rot. Bonds3

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

(1R,3aS,8aR)-4,6,8a-trimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one (PubChem CID 50916228) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1R,3aS,8aR)-4,6,8a-trimethyl-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,8aR)-4,6,8a-trimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one
PubChem CID50916228
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1R,3aS,8aR)-4,6,8a-trimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one
SMILESC=CCC1(C)CC[C@]2(C)[C@@H](C(C)C)CC3(OCCO3)[C@H]2C(C)C1=O
InChIInChI=1S/C21H34O3/c1-7-8-19(5)9-10-20(6)16(14(2)3)13-21(23-11-12-24-21)17(20)15(4)18(19)22/h7,14-17H,1,8-13H2,2-6H3/t15?,16-,17+,19?,20-/m1/s1
InChIKeyRKCTYGYBWBBAOS-XGVWBKLPSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.61
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,8aR)-4,6,8a-trimethyl-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,8aR)-4,6,8a-trimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one (CID 50916228) is (1R,3aS,8aR)-4,6,8a-trimethyl-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,8aR)-4,6,8a-trimethyl-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,8aR)-4,6,8a-trimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one is C=CCC1(C)CC[C@]2(C)[C@@H](C(C)C)CC3(OCCO3)[C@H]2C(C)C1=O.
What is the InChIKey of (1R,3aS,8aR)-4,6,8a-trimethyl-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 RKCTYGYBWBBAOS-XGVWBKLPSA-N. The full InChI is InChI=1S/C21H34O3/c1-7-8-19(5)9-10-20(6)16(14(2)3)13-21(23-11-12-24-21)17(20)15(4)18(19)22/h7,14-17H,1,8-13H2,2-6H3/t15?,16-,17+,19?,20-/m1/s1.
What are the key properties of (1R,3aS,8aR)-4,6,8a-trimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one?
(1R,3aS,8aR)-4,6,8a-trimethyl-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 334.50 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,8aR)-4,6,8a-trimethyl-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 50916228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).