8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene

C22H34O3 — CID 102469860

IUPAC8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCC(C)(C)O[C@H]1CC[C@@H]2C=C(C3=CCC4(CC3)OCCO4)CC[C@]12C
InChIInChI=1S/C22H34O3/c1-20(2,3)25-19-6-5-18-15-17(7-10-21(18,19)4)16-8-11-22(12-9-16)23-13-14-24-22/h8,15,18-19H,5-7,9-14H2,1-4H3/t18-,19+,21+/m1/s1
InChIKeyNBQOOFUZIDJVRF-DYXWJJEUSA-N
MW346.51 g/mol
LogP5.16
Rot. Bonds2

About 8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene

8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 102469860) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID102469860
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCC(C)(C)O[C@H]1CC[C@@H]2C=C(C3=CCC4(CC3)OCCO4)CC[C@]12C
InChIInChI=1S/C22H34O3/c1-20(2,3)25-19-6-5-18-15-17(7-10-21(18,19)4)16-8-11-22(12-9-16)23-13-14-24-22/h8,15,18-19H,5-7,9-14H2,1-4H3/t18-,19+,21+/m1/s1
InChIKeyNBQOOFUZIDJVRF-DYXWJJEUSA-N
XLogP5.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene with MolForge

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Related Compounds

(8S,13S,14S,17R)-17-allyl-13-methyl-1,2,4,6,7,8,12,13,14,15,16,17-dodecahydrospiro(cyclopenta(a)phenanthrene-3,2'-(1,3)dioxolan)-17ol
CID 14988801
(8S,13S,14S,17R)-13-Methyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,6,7,8,12,13,14,15,16,17-dodecahydrospiro(cyclopenta(a)phenanthrene-3,2'-(1,3)dioxolan)-17-ol
CID 90148153
(13'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 60139994
(13'S,17'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 60139993
8-[(1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 16038727
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 134931170
3,20-Bis(ethylenedioxy)-19-norpregna-5(10)9(11)dien-17-ol
CID 15085867
(3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol
CID 18635394
(8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 66931679
CID 25192557
CID 25192557
(3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene]
CID 56958895
(6R,11R)-7,11-dimethyl-1,4-dioxadispiro[4.0.56.35]tetradec-7-ene
CID 135036827

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene (CID 102469860) is 8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene is CC(C)(C)O[C@H]1CC[C@@H]2C=C(C3=CCC4(CC3)OCCO4)CC[C@]12C.
What is the InChIKey of 8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is NBQOOFUZIDJVRF-DYXWJJEUSA-N. The full InChI is InChI=1S/C22H34O3/c1-20(2,3)25-19-6-5-18-15-17(7-10-21(18,19)4)16-8-11-22(12-9-16)23-13-14-24-22/h8,15,18-19H,5-7,9-14H2,1-4H3/t18-,19+,21+/m1/s1.
What are the key properties of 8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 346.51 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 102469860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).