(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

C23H38O4 — CID 158341754

IUPAC(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESC=C[C@]1(C)C[C@@H](OCOC)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/C23H38O4/c1-8-21(4)13-18(27-14-25-6)22(5)15(2)9-11-23(16(3)20(21)24)12-10-17(26-7)19(22)23/h8,15-19H,1,9-14H2,2-7H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1
InChIKeyPFXAITXOSXPKLI-QOVFQUITSA-N
MW378.55 g/mol
LogP4.62
Rot. Bonds5

About (2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 158341754) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID158341754
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESC=C[C@]1(C)C[C@@H](OCOC)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/C23H38O4/c1-8-21(4)13-18(27-14-25-6)22(5)15(2)9-11-23(16(3)20(21)24)12-10-17(26-7)19(22)23/h8,15-19H,1,9-14H2,2-7H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1
InChIKeyPFXAITXOSXPKLI-QOVFQUITSA-N
XLogP4.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate
CID 53495821
(1R,2R,4S,6R,7R)-4-ethenyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 157382045
3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal
CID 59804774
(2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158295540
(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one
CID 89245601
(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158415711
(2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 157273745
(2R,4R,6R,7R,9R,14R)-4-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 88594532
(2R,4R,6R,7R,9R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 89245538
(2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158481217
2-[(2R,4R,7R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]ethyl acetate
CID 158641335
(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 161343358

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 158341754) is (2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is C=C[C@]1(C)C[C@@H](OCOC)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O.
What is the InChIKey of (2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is PFXAITXOSXPKLI-QOVFQUITSA-N. The full InChI is InChI=1S/C23H38O4/c1-8-21(4)13-18(27-14-25-6)22(5)15(2)9-11-23(16(3)20(21)24)12-10-17(26-7)19(22)23/h8,15-19H,1,9-14H2,2-7H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1.
What are the key properties of (2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 378.55 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 158341754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).