(1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione

C20H26O4 — CID 11078035

IUPAC(1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione
SMILESCC(C)[C@H]1CC[C@]2(C)C(=O)C=C3C(=CC(=O)CCC34OCCO4)[C@H]12
InChIInChI=1S/C20H26O4/c1-12(2)14-5-6-19(3)17(22)11-16-15(18(14)19)10-13(21)4-7-20(16)23-8-9-24-20/h10-12,14,18H,4-9H2,1-3H3/t14-,18+,19-/m1/s1
InChIKeyKLGIGNVSICHOHB-MDASCCDHSA-N
MW330.42 g/mol
LogP3.22
Rot. Bonds1

About (1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione

(1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione (PubChem CID 11078035) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione.

Molecular Properties

Compound Name(1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione
PubChem CID11078035
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione
SMILESCC(C)[C@H]1CC[C@]2(C)C(=O)C=C3C(=CC(=O)CCC34OCCO4)[C@H]12
InChIInChI=1S/C20H26O4/c1-12(2)14-5-6-19(3)17(22)11-16-15(18(14)19)10-13(21)4-7-20(16)23-8-9-24-20/h10-12,14,18H,4-9H2,1-3H3/t14-,18+,19-/m1/s1
InChIKeyKLGIGNVSICHOHB-MDASCCDHSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione?
The IUPAC name of (1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione (CID 11078035) is (1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione.
What is the SMILES notation for (1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione?
The canonical SMILES for (1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione is CC(C)[C@H]1CC[C@]2(C)C(=O)C=C3C(=CC(=O)CCC34OCCO4)[C@H]12.
What is the InChIKey of (1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione?
The InChIKey is KLGIGNVSICHOHB-MDASCCDHSA-N. The full InChI is InChI=1S/C20H26O4/c1-12(2)14-5-6-19(3)17(22)11-16-15(18(14)19)10-13(21)4-7-20(16)23-8-9-24-20/h10-12,14,18H,4-9H2,1-3H3/t14-,18+,19-/m1/s1.
What are the key properties of (1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione?
(1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione has a molecular weight of 330.42 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione is sourced from PubChem (CID 11078035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).