(2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol

C20H34O2 — CID 163005197

IUPAC(2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol
SMILESC/C(=C\CO)CC[C@]1(C)C2=C[C@@H](O)CC(C)(C)[C@H]2CC[C@H]1C
InChIInChI=1S/C20H34O2/c1-14(9-11-21)8-10-20(5)15(2)6-7-17-18(20)12-16(22)13-19(17,3)4/h9,12,15-17,21-22H,6-8,10-11,13H2,1-5H3/b14-9+/t15-,16-,17+,20+/m1/s1
InChIKeyUNUSYEIPWLMAPF-YDQHRQICSA-N
MW306.49 g/mol
LogP4.47
Rot. Bonds4

About (2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol

(2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol (PubChem CID 163005197) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol
PubChem CID163005197
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol
SMILESC/C(=C\CO)CC[C@]1(C)C2=C[C@@H](O)CC(C)(C)[C@H]2CC[C@H]1C
InChIInChI=1S/C20H34O2/c1-14(9-11-21)8-10-20(5)15(2)6-7-17-18(20)12-16(22)13-19(17,3)4/h9,12,15-17,21-22H,6-8,10-11,13H2,1-5H3/b14-9+/t15-,16-,17+,20+/m1/s1
InChIKeyUNUSYEIPWLMAPF-YDQHRQICSA-N
XLogP4.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol?
The IUPAC name of (2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol (CID 163005197) is (2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol?
The canonical SMILES for (2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol is C/C(=C\CO)CC[C@]1(C)C2=C[C@@H](O)CC(C)(C)[C@H]2CC[C@H]1C.
What is the InChIKey of (2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol?
The InChIKey is UNUSYEIPWLMAPF-YDQHRQICSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(9-11-21)8-10-20(5)15(2)6-7-17-18(20)12-16(22)13-19(17,3)4/h9,12,15-17,21-22H,6-8,10-11,13H2,1-5H3/b14-9+/t15-,16-,17+,20+/m1/s1.
What are the key properties of (2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol?
(2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol has a molecular weight of 306.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol is sourced from PubChem (CID 163005197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).