(1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol

C15H24O3 — CID 139181295

IUPAC(1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H]1CC[C@@](C)(O)[C@@]13O[C@H]32
InChIInChI=1S/C15H24O3/c1-9(2)14-8-7-12(3,18-14)10-5-6-13(4,16)15(10)11(14)17-15/h9-11,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14+,15-/m1/s1
InChIKeyLELRMWOMAWIVPW-ULXLPNHUSA-N
MW252.35 g/mol
LogP2.26
Rot. Bonds1

About (1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol

(1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol (PubChem CID 139181295) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol.

Molecular Properties

Compound Name(1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol
PubChem CID139181295
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H]1CC[C@@](C)(O)[C@@]13O[C@H]32
InChIInChI=1S/C15H24O3/c1-9(2)14-8-7-12(3,18-14)10-5-6-13(4,16)15(10)11(14)17-15/h9-11,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14+,15-/m1/s1
InChIKeyLELRMWOMAWIVPW-ULXLPNHUSA-N
XLogP2.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol with MolForge

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(1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
CID 44597031
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CID 134840483
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(1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
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1,5-Dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,10-diol
CID 123180095
2,5,11-Trimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol?
The IUPAC name of (1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol (CID 139181295) is (1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol.
What is the SMILES notation for (1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol?
The canonical SMILES for (1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol is CC(C)[C@]12CC[C@](C)(O1)[C@H]1CC[C@@](C)(O)[C@@]13O[C@H]32.
What is the InChIKey of (1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol?
The InChIKey is LELRMWOMAWIVPW-ULXLPNHUSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)14-8-7-12(3,18-14)10-5-6-13(4,16)15(10)11(14)17-15/h9-11,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14+,15-/m1/s1.
What are the key properties of (1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol?
(1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol has a molecular weight of 252.35 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,8R,9S)-5,9-dimethyl-1-propan-2-yl-3,12-dioxatetracyclo[7.2.1.02,4.04,8]dodecan-5-ol is sourced from PubChem (CID 139181295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).