(1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione

C20H26O3 — CID 15479327

IUPAC(1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione
SMILESCC1=C2C[C@]3(C)C(=O)C=C(C(C)C)[C@H]3C[C@H]3O[C@@]3(C)[C@@H]2CC1=O
InChIInChI=1S/C20H26O3/c1-10(2)12-6-17(22)19(4)9-13-11(3)16(21)7-15(13)20(5)18(23-20)8-14(12)19/h6,10,14-15,18H,7-9H2,1-5H3/t14-,15-,18-,19+,20+/m1/s1
InChIKeyRZYUYVUZIAJOEP-LQQYDMKDSA-N
MW314.43 g/mol
LogP3.63
Rot. Bonds1

About (1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione

(1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione (PubChem CID 15479327) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione.

Molecular Properties

Compound Name(1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione
PubChem CID15479327
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione
SMILESCC1=C2C[C@]3(C)C(=O)C=C(C(C)C)[C@H]3C[C@H]3O[C@@]3(C)[C@@H]2CC1=O
InChIInChI=1S/C20H26O3/c1-10(2)12-6-17(22)19(4)9-13-11(3)16(21)7-15(13)20(5)18(23-20)8-14(12)19/h6,10,14-15,18H,7-9H2,1-5H3/t14-,15-,18-,19+,20+/m1/s1
InChIKeyRZYUYVUZIAJOEP-LQQYDMKDSA-N
XLogP3.63
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione with MolForge

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Related Compounds

(1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde
CID 164626242
CID 10040623
CID 10040623
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
(1S,4R,6R,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 164609000
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 21582039
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46887713
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 46888355
(1R,3S,5S,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 53326625
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 51040052
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209
(1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione
CID 10829223
(1S,3R,5S,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 162908500

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione?
The IUPAC name of (1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione (CID 15479327) is (1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione.
What is the SMILES notation for (1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione?
The canonical SMILES for (1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione is CC1=C2C[C@]3(C)C(=O)C=C(C(C)C)[C@H]3C[C@H]3O[C@@]3(C)[C@@H]2CC1=O.
What is the InChIKey of (1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione?
The InChIKey is RZYUYVUZIAJOEP-LQQYDMKDSA-N. The full InChI is InChI=1S/C20H26O3/c1-10(2)12-6-17(22)19(4)9-13-11(3)16(21)7-15(13)20(5)18(23-20)8-14(12)19/h6,10,14-15,18H,7-9H2,1-5H3/t14-,15-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione?
(1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione has a molecular weight of 314.43 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione is sourced from PubChem (CID 15479327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).