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

C20H30O3 — CID 50916401

IUPAC(1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one
SMILESC=CC[C@]1(C)CC[C@@]2(C)C(=CC1=O)C1(C[C@@H]2C(C)C)OCCO1
InChIInChI=1S/C20H30O3/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/h6,12,14-15H,1,7-11,13H2,2-5H3/t15-,18-,19-/m1/s1
InChIKeyIHSSMZSLGLLHBZ-ATZDWAIDSA-N
MW318.46 g/mol
LogP4.28
Rot. Bonds3

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

(1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one (PubChem CID 50916401) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one.

Molecular Properties

Compound Name(1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one
PubChem CID50916401
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one
SMILESC=CC[C@]1(C)CC[C@@]2(C)C(=CC1=O)C1(C[C@@H]2C(C)C)OCCO1
InChIInChI=1S/C20H30O3/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/h6,12,14-15H,1,7-11,13H2,2-5H3/t15-,18-,19-/m1/s1
InChIKeyIHSSMZSLGLLHBZ-ATZDWAIDSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one
CID 11032749
(3aR,8aR,9R,9aS)-2,2,8a-trimethyl-9-propan-2-yl-3a,6,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-5-one
CID 11208205
(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
CID 162844429
13-Methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 13769378
(8S,14S)-13-ethylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 53991937
(8S,14S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 54204936
(13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 58952632
2'-[(2R)-2-formyl-2-methyl-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde
CID 58952636
(8S,13S,14S)-13-ethylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 67797707
ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate
CID 70592332
(5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 70957857
2'-(2-formyl-2-methyl-3-oxocyclopentyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde
CID 72473289

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one?
The IUPAC name of (1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one (CID 50916401) is (1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one.
What is the SMILES notation for (1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one?
The canonical SMILES for (1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one is C=CC[C@]1(C)CC[C@@]2(C)C(=CC1=O)C1(C[C@@H]2C(C)C)OCCO1.
What is the InChIKey of (1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one?
The InChIKey is IHSSMZSLGLLHBZ-ATZDWAIDSA-N. The full InChI is InChI=1S/C20H30O3/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/h6,12,14-15H,1,7-11,13H2,2-5H3/t15-,18-,19-/m1/s1.
What are the key properties of (1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one?
(1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one has a molecular weight of 318.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one is sourced from PubChem (CID 50916401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).