(8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol

C20H32O4 — CID 14702779

IUPAC(8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESC/C(C#C[C@]1(O)[C@H](C)CC2(CC1(C)C)OCC(C)(C)CO2)=C/CO
InChIInChI=1S/C20H32O4/c1-15(8-10-21)7-9-20(22)16(2)11-19(12-18(20,5)6)23-13-17(3,4)14-24-19/h8,16,21-22H,10-14H2,1-6H3/b15-8-/t16-,20+/m1/s1
InChIKeyDCROCWCOKULWSM-KTLSDISLSA-N
MW336.47 g/mol
LogP2.88
Rot. Bonds1

About (8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol

(8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol (PubChem CID 14702779) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol.

Molecular Properties

Compound Name(8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol
PubChem CID14702779
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESC/C(C#C[C@]1(O)[C@H](C)CC2(CC1(C)C)OCC(C)(C)CO2)=C/CO
InChIInChI=1S/C20H32O4/c1-15(8-10-21)7-9-20(22)16(2)11-19(12-18(20,5)6)23-13-17(3,4)14-24-19/h8,16,21-22H,10-14H2,1-6H3/b15-8-/t16-,20+/m1/s1
InChIKeyDCROCWCOKULWSM-KTLSDISLSA-N
XLogP2.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8S,9R)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 14702781
(1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 14631277
trans-(4S,5R)-4-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,5-trimethylcyclohexan-1-one
CID 6442073
(1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 87525134
(2S,3S)-2,3,8,8-tetramethyl-3-[(E)-prop-1-enyl]-6,10-dioxaspiro[4.5]decane
CID 101234485
4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol
CID 23271785
[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate
CID 54015373
1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol
CID 118646371
(4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol
CID 11056381
(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)methanol
CID 154663039
4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one
CID 118646208
2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one
CID 144996524

Frequently Asked Questions

What is the IUPAC name of (8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The IUPAC name of (8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol (CID 14702779) is (8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol.
What is the SMILES notation for (8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The canonical SMILES for (8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol is C/C(C#C[C@]1(O)[C@H](C)CC2(CC1(C)C)OCC(C)(C)CO2)=C/CO.
What is the InChIKey of (8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The InChIKey is DCROCWCOKULWSM-KTLSDISLSA-N. The full InChI is InChI=1S/C20H32O4/c1-15(8-10-21)7-9-20(22)16(2)11-19(12-18(20,5)6)23-13-17(3,4)14-24-19/h8,16,21-22H,10-14H2,1-6H3/b15-8-/t16-,20+/m1/s1.
What are the key properties of (8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
(8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol has a molecular weight of 336.47 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol is sourced from PubChem (CID 14702779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).