(1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol

C25H40O4 — CID 166444759

IUPAC(1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol
SMILESCC1=CC[C@H]2C(C)(C)C3(CC[C@]2(C)[C@]1(O)C[C@@]1(C)C=C[C@H](O)C[C@@H]1C)OCCO3
InChIInChI=1S/C25H40O4/c1-17-7-8-20-21(3,4)25(28-13-14-29-25)12-11-23(20,6)24(17,27)16-22(5)10-9-19(26)15-18(22)2/h7,9-10,18-20,26-27H,8,11-16H2,1-6H3/t18-,19-,20-,22+,23-,24-/m0/s1
InChIKeyTXTBVEAOALMUGZ-CRKAGTSRSA-N
MW404.59 g/mol
LogP4.61
Rot. Bonds2

About (1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol

(1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol (PubChem CID 166444759) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol.

Molecular Properties

Compound Name(1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol
PubChem CID166444759
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol
SMILESCC1=CC[C@H]2C(C)(C)C3(CC[C@]2(C)[C@]1(O)C[C@@]1(C)C=C[C@H](O)C[C@@H]1C)OCCO3
InChIInChI=1S/C25H40O4/c1-17-7-8-20-21(3,4)25(28-13-14-29-25)12-11-23(20,6)24(17,27)16-22(5)10-9-19(26)15-18(22)2/h7,9-10,18-20,26-27H,8,11-16H2,1-6H3/t18-,19-,20-,22+,23-,24-/m0/s1
InChIKeyTXTBVEAOALMUGZ-CRKAGTSRSA-N
XLogP4.61
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol?
The IUPAC name of (1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol (CID 166444759) is (1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol.
What is the SMILES notation for (1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol?
The canonical SMILES for (1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol is CC1=CC[C@H]2C(C)(C)C3(CC[C@]2(C)[C@]1(O)C[C@@]1(C)C=C[C@H](O)C[C@@H]1C)OCCO3.
What is the InChIKey of (1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol?
The InChIKey is TXTBVEAOALMUGZ-CRKAGTSRSA-N. The full InChI is InChI=1S/C25H40O4/c1-17-7-8-20-21(3,4)25(28-13-14-29-25)12-11-23(20,6)24(17,27)16-22(5)10-9-19(26)15-18(22)2/h7,9-10,18-20,26-27H,8,11-16H2,1-6H3/t18-,19-,20-,22+,23-,24-/m0/s1.
What are the key properties of (1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol?
(1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol has a molecular weight of 404.59 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol is sourced from PubChem (CID 166444759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).