[(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol

C32H52O3 — CID 127031582

IUPAC[(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol
SMILESCC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC6(OCCO6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1
InChIInChI=1S/C32H52O3/c1-26(2)12-15-31(21-33)16-14-29(6)22(23(31)20-26)8-9-25-28(5)13-17-32(34-18-19-35-32)27(3,4)24(28)10-11-30(25,29)7/h20,22,24-25,33H,8-19,21H2,1-7H3/t22-,24+,25-,28+,29-,30-,31-/m1/s1
InChIKeySXYLITRDEAEYTJ-GJZVSPAWSA-N
MW484.77 g/mol
LogP7.52
Rot. Bonds1

About [(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol

[(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol (PubChem CID 127031582) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is [(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol.

Molecular Properties

Compound Name[(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol
PubChem CID127031582
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Name[(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol
SMILESCC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC6(OCCO6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1
InChIInChI=1S/C32H52O3/c1-26(2)12-15-31(21-33)16-14-29(6)22(23(31)20-26)8-9-25-28(5)13-17-32(34-18-19-35-32)27(3,4)24(28)10-11-30(25,29)7/h20,22,24-25,33H,8-19,21H2,1-7H3/t22-,24+,25-,28+,29-,30-,31-/m1/s1
InChIKeySXYLITRDEAEYTJ-GJZVSPAWSA-N
XLogP7.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol?
The IUPAC name of [(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol (CID 127031582) is [(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol.
What is the SMILES notation for [(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol?
The canonical SMILES for [(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol is CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC6(OCCO6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1.
What is the InChIKey of [(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol?
The InChIKey is SXYLITRDEAEYTJ-GJZVSPAWSA-N. The full InChI is InChI=1S/C32H52O3/c1-26(2)12-15-31(21-33)16-14-29(6)22(23(31)20-26)8-9-25-28(5)13-17-32(34-18-19-35-32)27(3,4)24(28)10-11-30(25,29)7/h20,22,24-25,33H,8-19,21H2,1-7H3/t22-,24+,25-,28+,29-,30-,31-/m1/s1.
What are the key properties of [(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol?
[(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol has a molecular weight of 484.77 g/mol, XLogP of 7.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol is sourced from PubChem (CID 127031582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).